1 |
#include <cstdlib> |
2 |
#include <cstdio> |
3 |
#include <cstring> |
4 |
|
5 |
#include "Globals.hpp" |
6 |
#include "simError.h" |
7 |
#ifdef IS_MPI |
8 |
#include "mpiBASS.h" |
9 |
#endif // is_mpi |
10 |
|
11 |
/* |
12 |
* The following section lists all of the defined tokens for the |
13 |
* gloabal assignment statements. All are prefixed with a G_ to avoid |
14 |
* stepping on any previously defined enumerations. |
15 |
* |
16 |
* NOTE: tokens start at 1, 0 is a resrved token number |
17 |
*/ |
18 |
|
19 |
//required parameters |
20 |
#define G_FORCEFIELD 1 |
21 |
#define G_NCOMPONENTS 2 |
22 |
#define G_TARGETTEMP 3 |
23 |
#define G_ENSEMBLE 4 |
24 |
#define G_DT 5 |
25 |
#define G_RUNTIME 6 |
26 |
|
27 |
//optional parameters |
28 |
#define G_INITIALCONFIG 7 |
29 |
#define G_FINALCONFIG 8 |
30 |
#define G_NMOL 9 |
31 |
#define G_DENSITY 10 |
32 |
#define G_BOX 11 |
33 |
#define G_BOXX 12 |
34 |
#define G_BOXY 13 |
35 |
#define G_BOXZ 14 |
36 |
#define G_SAMPLETIME 15 |
37 |
#define G_STATUSTIME 16 |
38 |
#define G_ECR 17 |
39 |
#define G_DIELECTRIC 18 |
40 |
#define G_TEMPSET 19 |
41 |
#define G_THERMALTIME 20 |
42 |
#define G_USEPBC 21 |
43 |
#define G_MIXINGRULE 22 |
44 |
#define G_EST 23 |
45 |
#define G_USERF 24 |
46 |
#define G_TARGETPRESSURE 25 |
47 |
|
48 |
|
49 |
Globals::Globals(){ |
50 |
|
51 |
int i; |
52 |
|
53 |
components = NULL; |
54 |
|
55 |
command_table = new LinkedCommand*[hash_size]; |
56 |
for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
57 |
|
58 |
addHash( "forceField", G_FORCEFIELD ); |
59 |
addHash( "nComponents", G_NCOMPONENTS ); |
60 |
addHash( "targetTemp", G_TARGETTEMP ); |
61 |
addHash( "ensemble", G_ENSEMBLE ); |
62 |
|
63 |
addHash( "dt", G_DT ); |
64 |
addHash( "runTime", G_RUNTIME ); |
65 |
|
66 |
addHash( "initialConfig", G_INITIALCONFIG ); |
67 |
addHash( "finalConfig", G_FINALCONFIG ); |
68 |
addHash( "nMol", G_NMOL ); |
69 |
addHash( "density", G_DENSITY ); |
70 |
addHash( "box", G_BOX ); |
71 |
addHash( "boxX", G_BOXX ); |
72 |
addHash( "boxY", G_BOXY ); |
73 |
addHash( "boxZ", G_BOXZ ); |
74 |
addHash( "sampleTime", G_SAMPLETIME ); |
75 |
addHash( "statusTime", G_STATUSTIME ); |
76 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
77 |
addHash( "dielectric", G_DIELECTRIC ); |
78 |
addHash( "tempSet", G_TEMPSET ); |
79 |
addHash( "thermalTime", G_THERMALTIME ); |
80 |
addHash( "mixingRule", G_MIXINGRULE); |
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addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
82 |
addHash( "electrostaticSkinThickness", G_EST ); |
83 |
addHash( "useReactionField", G_USERF ); |
84 |
addHash( "targetPressure", G_TARGETPRESSURE); |
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|
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// define some default values |
87 |
|
88 |
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
89 |
usePBC = 1; //default periodic boundry conditions to on |
90 |
useRF = 0; |
91 |
|
92 |
have_force_field = 0; |
93 |
have_n_components = 0; |
94 |
have_target_temp = 0; |
95 |
have_ensemble = 0; |
96 |
have_dt = 0; |
97 |
have_run_time = 0; |
98 |
|
99 |
have_initial_config = 0; |
100 |
have_final_config = 0; |
101 |
have_n_mol = 0; |
102 |
have_density = 0; |
103 |
have_box = 0; |
104 |
have_box_x = 0; |
105 |
have_box_y = 0; |
106 |
have_box_y = 0; |
107 |
have_box_z = 0; |
108 |
have_sample_time = 0; |
109 |
have_status_time = 0; |
110 |
have_thermal_time = 0; |
111 |
have_ecr = 0; |
112 |
have_dielectric = 0; |
113 |
have_tempSet = 0; |
114 |
have_est = 0; |
115 |
have_target_pressure =0; |
116 |
} |
117 |
|
118 |
Globals::~Globals(){ |
119 |
int i; |
120 |
|
121 |
for( i=0; i<hash_size; i++ ){ |
122 |
if( command_table[i] != NULL ) delete command_table[i]; |
123 |
} |
124 |
delete[] command_table; |
125 |
|
126 |
if( components != NULL ){ |
127 |
for( i=0; i<n_components; i++ ) delete components[i]; |
128 |
delete[] components; |
129 |
} |
130 |
} |
131 |
|
132 |
int Globals::newComponent( event* the_event ){ |
133 |
|
134 |
current_component = new Component; |
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int index = the_event->evt.blk_index; |
136 |
char err[200]; |
137 |
|
138 |
if( have_n_components && index < n_components ) |
139 |
components[index] = current_component; |
140 |
else{ |
141 |
if( have_n_components ){ |
142 |
sprintf( err, "Globals error, %d out of nComponents range", |
143 |
index ); |
144 |
the_event->err_msg = strdup( err ); |
145 |
return 0; |
146 |
} |
147 |
else{ |
148 |
the_event->err_msg = strdup("Globals error, nComponents not given before" |
149 |
"first component declaration." ); |
150 |
return 0; |
151 |
} |
152 |
} |
153 |
|
154 |
return 1; |
155 |
} |
156 |
|
157 |
|
158 |
|
159 |
int Globals::componentAssign( event* the_event ){ |
160 |
|
161 |
switch( the_event->evt.asmt.asmt_type ){ |
162 |
|
163 |
case STRING: |
164 |
return current_component->assignString( the_event->evt.asmt.lhs, |
165 |
the_event->evt.asmt.rhs.sval, |
166 |
&(the_event->err_msg)); |
167 |
break; |
168 |
|
169 |
case DOUBLE: |
170 |
return current_component->assignDouble( the_event->evt.asmt.lhs, |
171 |
the_event->evt.asmt.rhs.dval, |
172 |
&(the_event->err_msg)); |
173 |
break; |
174 |
|
175 |
case INT: |
176 |
return current_component->assignInt( the_event->evt.asmt.lhs, |
177 |
the_event->evt.asmt.rhs.ival, |
178 |
&(the_event->err_msg)); |
179 |
break; |
180 |
|
181 |
default: |
182 |
the_event->err_msg = strdup( "Globals error. Invalid component" |
183 |
" assignment type" ); |
184 |
return 0; |
185 |
break; |
186 |
} |
187 |
return 0; |
188 |
} |
189 |
|
190 |
int Globals::componentStartIndex( event* the_event ){ |
191 |
|
192 |
current_component->startIndex( the_event->evt.si.array, |
193 |
the_event->evt.si.n_elements ); |
194 |
return 1; |
195 |
} |
196 |
|
197 |
int Globals::componentEnd( event* the_event ){ |
198 |
|
199 |
the_event->err_msg = current_component->checkMe(); |
200 |
if( the_event->err_msg != NULL ) return 0; |
201 |
|
202 |
return 1; |
203 |
} |
204 |
|
205 |
int Globals::globalAssign( event* the_event ){ |
206 |
|
207 |
int key; |
208 |
int token; |
209 |
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
210 |
char* lhs = the_event->evt.asmt.lhs; |
211 |
char err[300]; |
212 |
|
213 |
token = 0; |
214 |
key = hash( lhs ); |
215 |
if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
216 |
|
217 |
if( token ){ |
218 |
|
219 |
switch( token ){ |
220 |
|
221 |
case G_FORCEFIELD: |
222 |
if( the_type == STRING ){ |
223 |
strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
224 |
have_force_field = 1; |
225 |
return 1; |
226 |
} |
227 |
|
228 |
the_event->err_msg = |
229 |
strdup( "Global error. forceField was not a string assignment.\n" ); |
230 |
return 0; |
231 |
break; |
232 |
|
233 |
case G_NCOMPONENTS: |
234 |
if( the_type == STRING ){ |
235 |
the_event->err_msg = |
236 |
strdup("Global error. nComponents is not a double or an int.\n" ); |
237 |
return 0; |
238 |
} |
239 |
|
240 |
else if( the_type == DOUBLE ){ |
241 |
n_components = (int)the_event->evt.asmt.rhs.dval; |
242 |
components = new Component*[n_components]; |
243 |
have_n_components = 1; |
244 |
return 1; |
245 |
} |
246 |
|
247 |
else{ |
248 |
n_components = the_event->evt.asmt.rhs.ival; |
249 |
components = new Component*[n_components]; |
250 |
have_n_components = 1; |
251 |
return 1; |
252 |
} |
253 |
break; |
254 |
|
255 |
case G_TARGETTEMP: |
256 |
switch( the_type ){ |
257 |
|
258 |
case STRING: |
259 |
the_event->err_msg = |
260 |
strdup( "Global error. targetTemp is not a double or int.\n" ); |
261 |
return 0; |
262 |
break; |
263 |
|
264 |
case DOUBLE: |
265 |
target_temp = the_event->evt.asmt.rhs.dval; |
266 |
have_target_temp = 1; |
267 |
return 1; |
268 |
break; |
269 |
|
270 |
case INT: |
271 |
target_temp = (double)the_event->evt.asmt.rhs.ival; |
272 |
have_target_temp = 1; |
273 |
return 1; |
274 |
break; |
275 |
|
276 |
default: |
277 |
the_event->err_msg = |
278 |
strdup( "Global error. targetTemp unrecognized.\n" ); |
279 |
return 0; |
280 |
break; |
281 |
} |
282 |
break; |
283 |
|
284 |
case G_ENSEMBLE: |
285 |
if( the_type == STRING ){ |
286 |
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
287 |
have_ensemble = 1; |
288 |
return 1; |
289 |
} |
290 |
|
291 |
the_event->err_msg = |
292 |
strdup( "Global error. ensemble was not assigned to a string\n" ); |
293 |
return 0; |
294 |
break; |
295 |
|
296 |
case G_MIXINGRULE: |
297 |
if( the_type == STRING ){ |
298 |
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
299 |
return 1; |
300 |
} |
301 |
|
302 |
the_event->err_msg = |
303 |
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
304 |
return 0; |
305 |
break; |
306 |
|
307 |
case G_DT: |
308 |
switch( the_type ){ |
309 |
|
310 |
case STRING: |
311 |
the_event->err_msg = |
312 |
strdup( "Global error. dt is not a double or int.\n" ); |
313 |
return 0; |
314 |
break; |
315 |
|
316 |
case DOUBLE: |
317 |
dt = the_event->evt.asmt.rhs.dval; |
318 |
have_dt = 1; |
319 |
return 1; |
320 |
break; |
321 |
|
322 |
case INT: |
323 |
dt = (double)the_event->evt.asmt.rhs.ival; |
324 |
have_dt = 1; |
325 |
return 1; |
326 |
break; |
327 |
|
328 |
default: |
329 |
the_event->err_msg = |
330 |
strdup( "Global error. dt unrecognized.\n" ); |
331 |
return 0; |
332 |
break; |
333 |
} |
334 |
break; |
335 |
|
336 |
case G_RUNTIME: |
337 |
switch( the_type ){ |
338 |
|
339 |
case STRING: |
340 |
the_event->err_msg = |
341 |
strdup( "Global error. runTime is not a double or int.\n" ); |
342 |
return 0; |
343 |
break; |
344 |
|
345 |
case DOUBLE: |
346 |
run_time = the_event->evt.asmt.rhs.dval; |
347 |
have_run_time = 1; |
348 |
return 1; |
349 |
break; |
350 |
|
351 |
case INT: |
352 |
run_time = (double)the_event->evt.asmt.rhs.ival; |
353 |
have_run_time = 1; |
354 |
return 1; |
355 |
break; |
356 |
|
357 |
default: |
358 |
the_event->err_msg = |
359 |
strdup( "Global error. runTime unrecognized.\n" ); |
360 |
return 0; |
361 |
break; |
362 |
} |
363 |
break; |
364 |
|
365 |
case G_INITIALCONFIG: |
366 |
if( the_type == STRING ){ |
367 |
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
368 |
have_initial_config = 1; |
369 |
return 1; |
370 |
} |
371 |
|
372 |
the_event->err_msg = |
373 |
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
374 |
return 0; |
375 |
break; |
376 |
|
377 |
case G_FINALCONFIG: |
378 |
if( the_type == STRING ){ |
379 |
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
380 |
have_final_config = 1; |
381 |
return 1; |
382 |
} |
383 |
|
384 |
the_event->err_msg = |
385 |
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
386 |
return 0; |
387 |
break; |
388 |
|
389 |
case G_NMOL: |
390 |
switch( the_type ){ |
391 |
|
392 |
case STRING: |
393 |
the_event->err_msg = |
394 |
strdup( "Global error. nMol is not a double or int.\n" ); |
395 |
return 0; |
396 |
break; |
397 |
|
398 |
case DOUBLE: |
399 |
n_mol = (int)the_event->evt.asmt.rhs.dval; |
400 |
have_n_mol = 1; |
401 |
return 1; |
402 |
break; |
403 |
|
404 |
case INT: |
405 |
n_mol = the_event->evt.asmt.rhs.ival; |
406 |
have_n_mol = 1; |
407 |
return 1; |
408 |
break; |
409 |
|
410 |
default: |
411 |
the_event->err_msg = |
412 |
strdup( "Global error. nMol unrecognized.\n" ); |
413 |
return 0; |
414 |
break; |
415 |
} |
416 |
break; |
417 |
|
418 |
case G_DENSITY: |
419 |
switch( the_type ){ |
420 |
|
421 |
case STRING: |
422 |
the_event->err_msg = |
423 |
strdup( "Global error. density is not a double or int.\n" ); |
424 |
return 0; |
425 |
break; |
426 |
|
427 |
case DOUBLE: |
428 |
density = the_event->evt.asmt.rhs.dval; |
429 |
have_density = 1; |
430 |
return 1; |
431 |
break; |
432 |
|
433 |
case INT: |
434 |
density = (double)the_event->evt.asmt.rhs.ival; |
435 |
have_density = 1; |
436 |
return 1; |
437 |
break; |
438 |
|
439 |
default: |
440 |
the_event->err_msg = |
441 |
strdup( "Global error. density unrecognized.\n" ); |
442 |
return 0; |
443 |
break; |
444 |
} |
445 |
break; |
446 |
|
447 |
case G_BOX: |
448 |
switch( the_type ){ |
449 |
|
450 |
case STRING: |
451 |
the_event->err_msg = |
452 |
strdup( "Global error. box is not a double or int.\n" ); |
453 |
return 0; |
454 |
break; |
455 |
|
456 |
case DOUBLE: |
457 |
box = the_event->evt.asmt.rhs.dval; |
458 |
have_box = 1; |
459 |
return 1; |
460 |
break; |
461 |
|
462 |
case INT: |
463 |
box = (double)the_event->evt.asmt.rhs.ival; |
464 |
have_box = 1; |
465 |
return 1; |
466 |
break; |
467 |
|
468 |
default: |
469 |
the_event->err_msg = |
470 |
strdup( "Global error. box unrecognized.\n" ); |
471 |
return 0; |
472 |
break; |
473 |
} |
474 |
break; |
475 |
|
476 |
case G_BOXX: |
477 |
switch( the_type ){ |
478 |
|
479 |
case STRING: |
480 |
the_event->err_msg = |
481 |
strdup( "Global error. boxX is not a double or int.\n" ); |
482 |
return 0; |
483 |
break; |
484 |
|
485 |
case DOUBLE: |
486 |
box_x = the_event->evt.asmt.rhs.dval; |
487 |
have_box_x = 1; |
488 |
return 1; |
489 |
break; |
490 |
|
491 |
case INT: |
492 |
box_x = (double)the_event->evt.asmt.rhs.ival; |
493 |
have_box_x = 1; |
494 |
return 1; |
495 |
break; |
496 |
|
497 |
default: |
498 |
the_event->err_msg = |
499 |
strdup( "Global error. boxX unrecognized.\n" ); |
500 |
return 0; |
501 |
break; |
502 |
} |
503 |
break; |
504 |
|
505 |
case G_BOXY: |
506 |
switch( the_type ){ |
507 |
|
508 |
case STRING: |
509 |
the_event->err_msg = |
510 |
strdup( "Global error. boxY is not a double or int.\n" ); |
511 |
return 0; |
512 |
break; |
513 |
|
514 |
case DOUBLE: |
515 |
box_y = the_event->evt.asmt.rhs.dval; |
516 |
have_box_y = 1; |
517 |
return 1; |
518 |
break; |
519 |
|
520 |
case INT: |
521 |
box_y = (double)the_event->evt.asmt.rhs.ival; |
522 |
have_box_y = 1; |
523 |
return 1; |
524 |
break; |
525 |
|
526 |
default: |
527 |
the_event->err_msg = |
528 |
strdup( "Global error. boxY unrecognized.\n" ); |
529 |
return 0; |
530 |
break; |
531 |
} |
532 |
break; |
533 |
|
534 |
case G_BOXZ: |
535 |
switch( the_type ){ |
536 |
|
537 |
case STRING: |
538 |
the_event->err_msg = |
539 |
strdup( "Global error. boxZ is not a double or int.\n" ); |
540 |
return 0; |
541 |
break; |
542 |
|
543 |
case DOUBLE: |
544 |
box_z = the_event->evt.asmt.rhs.dval; |
545 |
have_box_z = 1; |
546 |
return 1; |
547 |
break; |
548 |
|
549 |
case INT: |
550 |
box_z = (double)the_event->evt.asmt.rhs.ival; |
551 |
have_box_z = 1; |
552 |
return 1; |
553 |
break; |
554 |
|
555 |
default: |
556 |
the_event->err_msg = |
557 |
strdup( "Global error. boxZ unrecognized.\n" ); |
558 |
return 0; |
559 |
break; |
560 |
} |
561 |
break; |
562 |
|
563 |
case G_SAMPLETIME: |
564 |
switch( the_type ){ |
565 |
|
566 |
case STRING: |
567 |
the_event->err_msg = |
568 |
strdup( "Global error. sampleTime is not a double or int.\n" ); |
569 |
return 0; |
570 |
break; |
571 |
|
572 |
case DOUBLE: |
573 |
sample_time = the_event->evt.asmt.rhs.dval; |
574 |
have_sample_time = 1; |
575 |
return 1; |
576 |
break; |
577 |
|
578 |
case INT: |
579 |
sample_time = (double)the_event->evt.asmt.rhs.ival; |
580 |
have_sample_time = 1; |
581 |
return 1; |
582 |
break; |
583 |
|
584 |
default: |
585 |
the_event->err_msg = |
586 |
strdup( "Global error. sampleTime unrecognized.\n" ); |
587 |
return 0; |
588 |
break; |
589 |
} |
590 |
break; |
591 |
|
592 |
case G_STATUSTIME: |
593 |
switch( the_type ){ |
594 |
|
595 |
case STRING: |
596 |
the_event->err_msg = |
597 |
strdup( "Global error. statusTime is not a double or int.\n" ); |
598 |
return 0; |
599 |
break; |
600 |
|
601 |
case DOUBLE: |
602 |
status_time = the_event->evt.asmt.rhs.dval; |
603 |
have_status_time = 1; |
604 |
return 1; |
605 |
break; |
606 |
|
607 |
case INT: |
608 |
status_time = (double)the_event->evt.asmt.rhs.ival; |
609 |
have_status_time = 1; |
610 |
return 1; |
611 |
break; |
612 |
|
613 |
default: |
614 |
the_event->err_msg = |
615 |
strdup( "Global error. statusTime unrecognized.\n" ); |
616 |
return 0; |
617 |
break; |
618 |
} |
619 |
break; |
620 |
|
621 |
case G_THERMALTIME: |
622 |
switch( the_type ){ |
623 |
|
624 |
case STRING: |
625 |
the_event->err_msg = |
626 |
strdup( "Global error. thermalTime is not a double or int.\n" ); |
627 |
return 0; |
628 |
break; |
629 |
|
630 |
case DOUBLE: |
631 |
thermal_time = the_event->evt.asmt.rhs.dval; |
632 |
have_thermal_time = 1; |
633 |
return 1; |
634 |
break; |
635 |
|
636 |
case INT: |
637 |
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
638 |
have_thermal_time = 1; |
639 |
return 1; |
640 |
break; |
641 |
|
642 |
default: |
643 |
the_event->err_msg = |
644 |
strdup( "Global error. thermalTime unrecognized.\n" ); |
645 |
return 0; |
646 |
break; |
647 |
} |
648 |
break; |
649 |
|
650 |
case G_ECR: |
651 |
switch( the_type ){ |
652 |
|
653 |
case STRING: |
654 |
the_event->err_msg = |
655 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
656 |
return 0; |
657 |
break; |
658 |
|
659 |
case DOUBLE: |
660 |
ecr = the_event->evt.asmt.rhs.dval; |
661 |
have_ecr = 1; |
662 |
return 1; |
663 |
break; |
664 |
|
665 |
case INT: |
666 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
667 |
have_ecr = 1; |
668 |
return 1; |
669 |
break; |
670 |
|
671 |
default: |
672 |
the_event->err_msg = |
673 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
674 |
return 0; |
675 |
break; |
676 |
} |
677 |
break; |
678 |
|
679 |
case G_EST: |
680 |
switch( the_type ){ |
681 |
|
682 |
case STRING: |
683 |
the_event->err_msg = |
684 |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
685 |
return 0; |
686 |
break; |
687 |
|
688 |
case DOUBLE: |
689 |
est = the_event->evt.asmt.rhs.dval; |
690 |
have_est = 1; |
691 |
return 1; |
692 |
break; |
693 |
|
694 |
case INT: |
695 |
est = (double)the_event->evt.asmt.rhs.ival; |
696 |
have_est = 1; |
697 |
return 1; |
698 |
break; |
699 |
|
700 |
default: |
701 |
the_event->err_msg = |
702 |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
703 |
return 0; |
704 |
break; |
705 |
} |
706 |
break; |
707 |
|
708 |
case G_DIELECTRIC: |
709 |
switch( the_type ){ |
710 |
|
711 |
case STRING: |
712 |
the_event->err_msg = |
713 |
strdup( "Global error. dielectric is not a double or int.\n" ); |
714 |
return 0; |
715 |
break; |
716 |
|
717 |
case DOUBLE: |
718 |
dielectric = the_event->evt.asmt.rhs.dval; |
719 |
have_dielectric = 1; |
720 |
return 1; |
721 |
break; |
722 |
|
723 |
case INT: |
724 |
dielectric = (double)the_event->evt.asmt.rhs.ival; |
725 |
have_dielectric = 1; |
726 |
return 1; |
727 |
break; |
728 |
|
729 |
default: |
730 |
the_event->err_msg = |
731 |
strdup( "Global error. dielectric unrecognized.\n" ); |
732 |
return 0; |
733 |
break; |
734 |
} |
735 |
break; |
736 |
|
737 |
case G_TEMPSET: |
738 |
if( the_type == STRING ){ |
739 |
|
740 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
741 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
742 |
else{ |
743 |
the_event->err_msg = |
744 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
745 |
return 0; |
746 |
} |
747 |
have_tempSet = 1; |
748 |
return 1; |
749 |
} |
750 |
|
751 |
the_event->err_msg = |
752 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
753 |
return 0; |
754 |
break; |
755 |
|
756 |
case G_USEPBC: |
757 |
if( the_type == STRING ){ |
758 |
|
759 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
760 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
761 |
else{ |
762 |
the_event->err_msg = |
763 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
764 |
return 0; |
765 |
} |
766 |
return 1; |
767 |
} |
768 |
|
769 |
the_event->err_msg = |
770 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
771 |
return 0; |
772 |
break; |
773 |
|
774 |
case G_USERF: |
775 |
if( the_type == STRING ){ |
776 |
|
777 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
778 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
779 |
else{ |
780 |
the_event->err_msg = |
781 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
782 |
return 0; |
783 |
} |
784 |
return 1; |
785 |
} |
786 |
|
787 |
the_event->err_msg = |
788 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
789 |
return 0; |
790 |
break; |
791 |
|
792 |
case G_TARGETPRESSURE: |
793 |
switch( the_type ){ |
794 |
|
795 |
case STRING: |
796 |
the_event->err_msg = |
797 |
strdup( "Global error. targetPressure is not a double or int.\n" ); |
798 |
return 0; |
799 |
break; |
800 |
|
801 |
case DOUBLE: |
802 |
target_pressure = the_event->evt.asmt.rhs.dval; |
803 |
have_target_pressure = 1; |
804 |
return 1; |
805 |
break; |
806 |
|
807 |
case INT: |
808 |
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
809 |
have_target_pressure = 1; |
810 |
return 1; |
811 |
break; |
812 |
|
813 |
default: |
814 |
the_event->err_msg = |
815 |
strdup( "Global error. targetPressure unrecognized.\n" ); |
816 |
return 0; |
817 |
break; |
818 |
} |
819 |
break; |
820 |
|
821 |
} |
822 |
} |
823 |
|
824 |
switch( the_type ){ |
825 |
|
826 |
case STRING: |
827 |
sprintf( err, |
828 |
"Global error. Unrecognized assignment:\n" |
829 |
"\t-> %s = %s\n", |
830 |
lhs, the_event->evt.asmt.rhs.sval ); |
831 |
break; |
832 |
|
833 |
case DOUBLE: |
834 |
sprintf( err, |
835 |
"Global error. Unrecognized assignment:\n" |
836 |
"\t-> %s = %lf\n", |
837 |
lhs, the_event->evt.asmt.rhs.dval ); |
838 |
break; |
839 |
|
840 |
case INT: |
841 |
sprintf( err, |
842 |
"Global error. Unrecognized assignment:\n" |
843 |
"\t-> %s = %d\n", |
844 |
lhs, the_event->evt.asmt.rhs.ival ); |
845 |
break; |
846 |
|
847 |
default: |
848 |
sprintf( err, |
849 |
"Global error. Unrecognized assignment:\n" |
850 |
"\t-> %s = ?\n", |
851 |
lhs ); |
852 |
break; |
853 |
} |
854 |
|
855 |
the_event->err_msg = strdup( err ); |
856 |
return 0; |
857 |
} |
858 |
|
859 |
char* Globals::checkMe( void ){ |
860 |
|
861 |
char err[300]; |
862 |
short int have_err = 0; |
863 |
|
864 |
strcpy( err, "Global error. The following are required:\n" ); |
865 |
|
866 |
if( !have_force_field ){ |
867 |
strcat( err, "\t->forceField\n" ); |
868 |
have_err= 1; |
869 |
} |
870 |
|
871 |
if( !have_n_components ){ |
872 |
strcat( err, "\t->nComponents\n" ); |
873 |
have_err= 1; |
874 |
} |
875 |
|
876 |
if( !have_target_temp ){ |
877 |
strcat( err, "\t->targetTemp\n" ); |
878 |
have_err= 1; |
879 |
} |
880 |
|
881 |
if( !have_ensemble ){ |
882 |
strcat( err, "\t->ensemble\n" ); |
883 |
have_err= 1; |
884 |
} |
885 |
|
886 |
if( !have_dt ){ |
887 |
strcat( err, "\t->dt\n" ); |
888 |
have_err= 1; |
889 |
} |
890 |
|
891 |
if( !have_run_time ){ |
892 |
strcat( err, "\t->runTime\n" ); |
893 |
have_err= 1; |
894 |
} |
895 |
|
896 |
if( have_err ) return strdup( err ); |
897 |
|
898 |
return NULL; |
899 |
} |
900 |
|
901 |
int Globals::globalEnd( event* the_event ){ |
902 |
|
903 |
the_event->err_msg = checkMe(); |
904 |
if( the_event->err_msg != NULL ) return 0; |
905 |
|
906 |
return 1; |
907 |
} |
908 |
|
909 |
int Globals::hash( char* text ){ |
910 |
|
911 |
register unsigned short int i = 0; // loop counter |
912 |
int key = 0; // the hash key |
913 |
|
914 |
while( text[i] != '\0' ){ |
915 |
|
916 |
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
917 |
|
918 |
i++; |
919 |
} |
920 |
|
921 |
if( key < 0 ){ |
922 |
|
923 |
// if the key is less than zero, we've had an overflow error |
924 |
|
925 |
sprintf( painCave.errMsg, |
926 |
"There has been an overflow error in the Globals' hash key."); |
927 |
painCave.isFatal = 1; |
928 |
simError(); |
929 |
#ifdef IS_MPI |
930 |
if( painCave.isEventLoop ){ |
931 |
if( worldRank == 0 ) mpiInterfaceExit(); |
932 |
} |
933 |
#endif //is_mpi |
934 |
} |
935 |
|
936 |
return key; |
937 |
} |
938 |
|
939 |
void Globals::addHash( char* text, int token ){ |
940 |
|
941 |
int key; |
942 |
LinkedCommand* the_element; |
943 |
|
944 |
the_element = new LinkedCommand; |
945 |
the_element->setValues( text, token ); |
946 |
|
947 |
key = hash( text ); |
948 |
the_element->setNext( command_table[key] ); |
949 |
command_table[key] = the_element; |
950 |
} |